N,N-diethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide

C20H19F3N4O2 — CID 10431315

IUPACN,N-diethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCN(CC)C(=O)c1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n[nH]1
InChIInChI=1S/C20H19F3N4O2/c1-3-27(4-2)19(28)18-24-17(25-26-18)14-9-7-8-13(12-14)15-10-5-6-11-16(15)29-20(21,22)23/h5-12H,3-4H2,1-2H3,(H,24,25,26)
InChIKeyFLRXSYRMQLXCOI-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.52
Rot. Bonds6

About N,N-diethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide

N,N-diethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 10431315) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is N,N-diethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID10431315
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC NameN,N-diethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCN(CC)C(=O)c1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n[nH]1
InChIInChI=1S/C20H19F3N4O2/c1-3-27(4-2)19(28)18-24-17(25-26-18)14-9-7-8-13(12-14)15-10-5-6-11-16(15)29-20(21,22)23/h5-12H,3-4H2,1-2H3,(H,24,25,26)
InChIKeyFLRXSYRMQLXCOI-UHFFFAOYSA-N
XLogP4.52
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N,N-diethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N,N-diethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide (CID 10431315) is N,N-diethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N,N-diethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N,N-diethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide is CCN(CC)C(=O)c1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n[nH]1.
What is the InChIKey of N,N-diethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is FLRXSYRMQLXCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-3-27(4-2)19(28)18-24-17(25-26-18)14-9-7-8-13(12-14)15-10-5-6-11-16(15)29-20(21,22)23/h5-12H,3-4H2,1-2H3,(H,24,25,26).
What are the key properties of N,N-diethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
N,N-diethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 404.39 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 10431315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).